ArticleThe Journal of chemical physics2020
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 292 papers.
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Who cites it
292 citing papers in PubMed.
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- Computation of Electronic Bound States in Anionic Clusters as Precursors to Solvated Electrons.Journal of chemical theory and computation · 2026Article
- Expansion of the Metal-Involving Noncovalent Interaction Repertoire: The Case of Pd(II) and Pt(II) Triel Bonding.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- On the Ability of Bismuth to Couple Weakly Coordinating Anions.Angewandte Chemie (International ed. in English) · 2026Article
- Non-equilibrium correlated electron dynamics in triangular molecular assemblies.Nature communications · 2026Article
- Accurate energies for ππ* excited statesChemical science · 2026Article
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Asymmetric α-Alkylation With Activated and Unactivated Electrophiles by a Highly Productive and Recyclable Lewis Acid/Imidazolium Catalyst.Angewandte Chemie (International ed. in English) · 2026Article
- An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems.Journal of computational chemistry · 2026Article
- Hydroquinone Oxidation by Redox-active Guanidines and Thioguanidines: Faster Conversion to High-Potential Than to Low-Potential Quinones.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
232 more citing papers are in PubMed but not listed here.
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Authors and funding
35 authors.
Funding
Abstract
TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Møller-Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.